Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID015051

Phytochemical name: Benzyl laurate

Synonymous chemical names:
benzyl laurate

External chemical identifiers:
CID:CID_8791, ZINC:ZINC000085659459, FDASRS:HSB3L16SHO, SureChEMBL:SCHEMBL296362, MolPort-003-909-495

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Chemical structure information

SMILES:
CCCCCCCCCCCC(=O)OCc1ccccc1

InChI:
InChI=1S/C19H30O2/c1-2-3-4-5-6-7-8-9-13-16-19(20)21-17-18-14-11-10-12-15-18/h10-12,14-15H,2-9,13,16-17H2,1H3

InChIKey:
QNRYOQRUGRVBRL-UHFFFAOYSA-N

DeepSMILES:
CCCCCCCCCCCC=O)OCcccccc6

Functional groups:
COC(C)=O

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccccc1

Scaffold Graph/Node level:
C1CCCCC1

Scaffold Graph level:
C1CCCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Benzenoids

ClassyFire Class: Benzene and substituted derivatives

ClassyFire Subclass: Benzyloxycarbonyls

NP Classifier Biosynthetic pathway: Fatty acids

NP Classifier Superclass: Fatty esters

NP Classifier Class: Wax monoesters

NP-Likeness score: 0.017

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Chemical structure download